Magnetic resonance spectroscopy is one of the most powerful analytical methods in chemical sciences. It relies on spin - a property of elementary particles that underpins magnetic processes. In practical work, simulations are often needed, but the mathematics of the process is very complicated.
Spinach is a fast (polynomial complexity scaling) open-source spin dynamics simulation library that supports NMR (nuclear magnetic resonance), ESR (electron spin resonance), MRI (magnetic resonance imaging), and other forms of Magnetic resonance spectroscopy. For each specific experiment, Spinach is designed to be easier to program than a magnetic resonance spectrometer.
The package has seen over a decade of development by over fifty researchers across the world. More than a hundred example simulations are provided, along with 600+ pages of detailed documentation.
Hogben, H. J., et al. “Spinach – A Software Library for Simulation of Spin Dynamics in Large Spin Systems.” Journal of Magnetic Resonance, vol. 208, no. 2, Elsevier BV, Feb. 2011, pp. 179–94, doi:10.1016/j.jmr.2010.11.008.
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